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| IUPAC name : | 2-phenylethyl octanoate |
| InChI : | InChI=1/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3 |
| InChIKey : | ASETYIALRXDVDF-UHFFFAOYAZ |
| SMILES : | CCCCCCCC(=O)OCCC1=CC=CC=C1 |
| (EINECS) number : | 226-718-6 |
| cas number : | 5457-70-5 |
| fema number : | 3222 |
| coe number : | 10884 |
| jecfa number : | 996 |
| fl. number : | 09.262 |
| molar refractivity : | 74.63 ± 0.3 cm3 |
| parachor : | 626.8 ± 4.0 cm3 |
| index of refraction : | 1.490 ± 0.02 |
| surface tension : | 34.9 ± 3.0 dyne/cm |
| density : | 0.963 ± 0.06 g/cm3 |
| polarizability : | 29.58 ± 0.5 10-24cm3 |
| xlogp : | 5.20 |
| molecular weight : | 248.3605600 |
| formula : | C16 H24 O2 |
| BioActivity Analysis : | 85691 |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
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Suppliers :
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| Cargill - Alfrebro : | PHENETHYL OCTANOATE
natural, Kosher |
| Fleurchem : | phenyl ethyl octanoate
natural |
| Sigma-Aldrich-SAFC : | Phenethyl octanoate
≥99% |
organoleptics :
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| odor type : | waxy |
| odor strength : | medium |
odor description : at 100.00 %. | sweet waxy green cocoa fruity |
properties :
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| assay : | 99.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.94700 @ 25.00 °C.
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| boiling point : | 295.00 to 296.00 °C. @ 760.00 mm Hg
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| logp : | 5.49 |
safety :
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| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 23.00 (μg/capita/day) |
| flash point ( Deg. F. ) : | > 230.00 °F. TCC ( > 110.00 °C. )
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| recommendation for phenethyl octanoate usage levels up to : |
| | 5.0000 % in the fragrance concentrate.
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| recommendation for phenethyl octanoate usage levels up to : |
| | 20.0000 ppm in the flavor.
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safety references :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
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| | 2-phenylethyl octanoate
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| (EINECS) number : | 226-718-6 |
| chemidplus : | 5457-70-5 |
| EPA Substance Registry Services : | 5457-70-5 |
| NLM Chemical Carcinogenesis Research Information System : | 5457-70-5 |
| NLM Developmental and Reproductive Toxicity : | 5457-70-5 |
| NLM Env. Mutagen Info. Center : | 5457-70-5 |
| NLM GENetic TOXicology : | 5457-70-5 |
| dtp/nci : | 23950 |
references :
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| | 2-phenylethyl octanoate
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| jecfa number : | 996 |
| fl. number : | 09.262 |
| pubchem : | 10526483 |
| NIST Chemistry WebBook : | 3024632991 |
other :
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